Focused On-demand Library for Plasma kallikrein

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.


We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by Reaxense.


The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.


Our top-notch dedicated system is used to design specialised libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.


Our library stands out due to several important features:


  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.

  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.

  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.

  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

PARTNER
Receptor.AI
 
UPACC
P03952

UPID:
KLKB1_HUMAN

ALTERNATIVE NAMES:
Fletcher factor; Kininogenin; Plasma prekallikrein

ALTERNATIVE UPACC:
P03952; A6NH96; B2R8H9; Q17RE8; Q17RE9; Q4W5C3

BACKGROUND:
Plasma kallikrein, bearing alternative names such as Kininogenin and Plasma prekallikrein, is integral to the body's coagulation and inflammatory responses. It activates factor XII and plays a role in blood pressure regulation through the renin-angiotensin system. Its ability to release bradykinin from HMW kininogen further emphasizes its critical biological activities.

THERAPEUTIC SIGNIFICANCE:
The enzyme's link to Prekallikrein deficiency, a condition causing prolonged activated partial thromboplastin time, yet leaving individuals asymptomatic, illustrates the enzyme's potential as a therapeutic target. Exploring plasma kallikrein's functions could open doors to novel therapeutic strategies, particularly in the realm of coagulation disorders and inflammation.

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